#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3baq n PHE 1 N 0.00 1.47 -2.71 -1.40 7.35 -1.26 -5.01 117.46 115.90 3baq n PHE 1 Ca 0.00 -1.87 -0.43 0.00 -0.76 0.00 0.00 57.45 54.39 3baq n PHE 1 Cb 0.00 -0.26 -0.03 0.00 0.35 0.00 0.00 39.48 39.54 3baq n PHE 1 CO 0.00 0.00 0.00 -0.80 -0.76 0.00 0.00 176.76 175.20 3baq s ASN 2 N -3.42 7.10 0.06 -2.13 0.01 -1.26 -5.02 114.94 110.27 3baq s ASN 2 Ca 0.38 1.37 0.03 0.00 -0.71 0.00 0.00 52.86 53.93 3baq s ASN 2 Cb 0.37 -2.53 -0.04 0.00 0.41 0.00 0.00 41.25 39.46 3baq s ASN 2 CO -0.03 -0.56 0.03 -0.76 -1.51 0.00 0.00 177.10 174.26 3baq s LEU 3 N 2.73 3.60 0.71 0.60 1.43 -1.26 -0.96 118.68 125.53 3baq s LEU 3 Ca 0.44 -0.07 -0.11 0.00 -1.03 0.00 0.00 54.13 53.36 3baq s LEU 3 Cb -0.16 -2.24 0.02 0.00 0.03 0.00 0.00 46.19 43.84 3baq s LEU 3 CO 0.10 0.21 1.07 -2.16 0.23 0.00 0.00 176.35 175.79 3baq s PRO 4 N -2.10 2.80 0.00 1.29 0.04 -1.26 -4.58 135.00 131.19 3baq s PRO 4 Ca 0.25 0.85 0.00 0.00 0.04 0.00 0.00 61.00 62.14 3baq s PRO 4 Cb -0.12 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.44 3baq s PRO 4 CO 0.17 -1.17 0.00 -0.35 0.04 0.00 0.00 177.00 175.69 3baq n PRO 5 N -3.16 2.96 -1.02 0.56 -0.04 -1.26 -4.96 135.00 128.09 3baq n PRO 5 Ca 0.07 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.66 3baq n PRO 5 Cb 0.54 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.94 3baq n PRO 5 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3baq n GLY 6 N 5.00 -2.96 0.00 0.55 0.00 -1.26 -5.03 105.19 101.49 3baq n GLY 6 Ca 0.00 -1.18 0.00 0.00 0.00 0.00 0.00 46.02 44.84 3baq n GLY 6 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3baq n ASN 7 N -3.69 0.26 -0.83 1.61 0.23 -1.26 -5.06 115.26 106.52 3baq n ASN 7 Ca -0.06 -0.98 0.08 0.00 -0.53 0.00 0.00 54.58 53.09 3baq n ASN 7 Cb 0.48 0.00 0.23 0.00 -2.08 0.00 0.00 39.78 38.41 3baq n ASN 7 CO 0.00 0.00 0.00 -1.22 -0.93 0.00 0.00 177.26 175.11 3baq n TYR 8 N 0.00 0.81 -0.08 -2.53 4.01 -1.26 -4.71 117.16 113.39 3baq n TYR 8 Ca 0.00 -0.76 0.01 0.00 -0.16 0.00 0.00 57.90 56.99 3baq n TYR 8 Cb 0.00 -0.23 0.31 0.00 -0.31 0.00 0.00 39.34 39.11 3baq n TYR 8 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3baq h LYS 9 N 1.90 0.72 -5.43 -0.72 1.57 -1.97 -3.44 116.57 109.19 3baq h LYS 9 Ca 0.00 -0.08 -0.47 0.00 -1.87 0.00 0.00 60.65 58.24 3baq h LYS 9 Cb 1.23 -0.14 -0.14 0.00 0.08 0.00 0.00 32.23 33.25 3baq h LYS 9 CO 0.16 0.54 -0.68 0.15 -0.57 0.00 0.00 179.45 179.05 3baq s LYS 10 N -5.46 1.48 0.87 3.15 1.02 -1.26 -5.13 119.74 114.41 3baq s LYS 10 Ca -0.09 -1.74 -0.11 0.00 0.02 0.00 0.00 55.97 54.05 3baq s LYS 10 Cb 0.17 -1.05 0.12 0.00 -0.52 0.00 0.00 37.83 36.54 3baq s LYS 10 CO 0.76 0.03 1.09 -1.25 -0.92 0.00 0.00 175.35 175.07 3baq s PRO 11 N -3.74 1.44 0.14 -1.68 0.04 -1.26 -4.73 135.00 125.21 3baq s PRO 11 Ca 0.28 0.91 -0.05 0.00 0.04 0.00 0.00 61.00 62.18 3baq s PRO 11 Cb 0.04 -1.82 -0.02 0.00 0.04 0.00 0.00 34.50 32.73 3baq s PRO 11 CO 0.11 -2.14 0.15 0.15 0.04 0.00 0.00 177.00 175.31 3baq s LYS 12 N -4.92 1.00 -0.12 4.56 -0.14 0.56 -4.19 119.74 116.49 3baq s LYS 12 Ca 0.63 -1.29 -0.05 0.00 -1.36 0.00 0.00 55.97 53.90 3baq s LYS 12 Cb -0.18 0.30 -0.04 0.00 -1.68 0.00 0.00 37.83 36.23 3baq s LYS 12 CO 0.57 -0.32 0.07 -0.51 -0.76 0.00 0.00 175.35 174.40 3baq s LEU 13 N -3.00 3.98 -0.53 3.17 1.43 0.64 -1.20 118.68 123.17 3baq s LEU 13 Ca 0.19 0.27 -0.14 0.00 -1.03 0.00 0.00 54.13 53.42 3baq s LEU 13 Cb 0.06 -1.96 0.13 0.00 0.03 0.00 0.00 46.19 44.45 3baq s LEU 13 CO -0.00 0.35 0.46 -0.76 0.23 0.00 0.00 176.35 176.62 3baq s LEU 14 N -0.66 6.05 -0.21 1.79 1.43 -1.26 -0.11 118.68 125.71 3baq s LEU 14 Ca 0.12 -1.87 -0.22 0.00 -1.03 0.00 0.00 54.13 51.13 3baq s LEU 14 Cb -0.12 -2.15 -0.02 0.00 0.03 0.00 0.00 46.19 43.94 3baq s LEU 14 CO 0.02 -0.80 0.70 -0.47 0.23 0.00 0.00 176.35 176.04 3baq s TYR 15 N 1.46 3.35 -0.25 0.29 5.04 -0.26 -1.18 117.35 125.81 3baq s TYR 15 Ca 0.04 1.00 -0.17 0.00 -2.44 0.00 0.00 57.07 55.51 3baq s TYR 15 Cb -0.28 -2.89 -0.03 0.00 0.35 0.00 0.00 41.96 39.10 3baq s TYR 15 CO 0.01 -0.26 0.45 0.00 -1.34 0.00 0.00 175.55 174.41 3baq n SER 17 N 5.29 0.22 0.20 0.00 3.41 -1.06 -0.31 113.62 121.36 3baq n SER 17 Ca -0.06 0.54 -0.08 0.00 -0.26 0.00 0.00 58.87 59.01 3baq n SER 17 Cb 0.50 -0.59 -0.04 0.00 -0.26 0.00 0.00 64.21 63.83 3baq n SER 17 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 175.04 173.75 3baq h ASN 18 N 0.00 -0.43 -0.09 4.04 -1.24 -1.81 -3.35 115.58 112.71 3baq h ASN 18 Ca 0.00 0.01 0.00 0.00 0.71 0.00 0.00 56.30 57.02 3baq h ASN 18 Cb 0.40 0.11 0.00 0.00 0.73 0.00 0.00 38.32 39.56 3baq h ASN 18 CO 0.00 -0.29 0.00 0.61 -1.29 0.00 0.00 177.43 176.46 3baq n GLY 19 N -1.05 0.40 2.06 1.57 0.00 -1.24 -4.84 105.19 102.09 3baq n GLY 19 Ca -0.06 -0.40 -0.02 0.00 0.00 0.00 0.00 46.02 45.54 3baq n GLY 19 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3baq n GLY 20 N 0.75 0.45 3.90 -0.02 0.00 0.57 -5.02 105.19 105.81 3baq n GLY 20 Ca 0.09 -0.91 -0.30 0.00 0.00 0.00 0.00 46.02 44.90 3baq n GLY 20 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3baq s HIS 21 N -2.10 3.47 -0.07 1.61 3.76 -1.14 -4.70 115.29 116.11 3baq s HIS 21 Ca 0.00 0.61 -0.11 0.00 -0.15 0.00 0.00 55.06 55.41 3baq s HIS 21 Cb 0.00 -2.06 -0.05 0.00 1.11 0.00 0.00 32.58 31.58 3baq s HIS 21 CO 0.00 0.30 0.27 -0.06 -0.85 0.00 0.00 174.74 174.41 3baq s PHE 22 N -1.87 3.64 0.17 1.40 0.08 0.15 0.18 117.98 121.73 3baq s PHE 22 Ca 0.43 0.74 -0.31 0.00 0.12 0.00 0.00 56.93 57.91 3baq s PHE 22 Cb -0.11 -2.14 -0.09 0.00 -0.57 0.00 0.00 43.02 40.11 3baq s PHE 22 CO 0.26 0.64 1.42 -1.17 -0.10 0.00 0.00 175.22 176.27 3baq s LEU 23 N -0.86 4.38 -0.04 -0.37 2.96 -0.32 -1.41 118.68 123.02 3baq s LEU 23 Ca 0.19 2.47 0.03 0.00 -0.22 0.00 0.00 54.13 56.60 3baq s LEU 23 Cb -0.14 -3.60 0.00 0.00 0.50 0.00 0.00 46.19 42.95 3baq s LEU 23 CO 0.08 -0.67 -0.14 -0.60 -1.32 0.00 0.00 176.35 173.70 3baq s ARG 24 N 0.56 1.56 -0.32 1.98 3.52 0.13 -4.46 118.95 121.91 3baq s ARG 24 Ca 0.63 -0.49 0.02 0.00 -0.13 0.00 0.00 55.73 55.76 3baq s ARG 24 Cb -0.39 -1.36 0.08 0.00 -1.56 0.00 0.00 34.95 31.73 3baq s ARG 24 CO 0.35 0.16 0.03 0.42 -0.81 0.00 0.00 175.30 175.45 3baq s ILE 25 N 0.21 2.50 0.71 4.11 1.01 -0.81 -1.67 121.20 127.26 3baq s ILE 25 Ca -0.06 -1.99 -0.12 0.00 0.00 0.00 0.00 60.65 58.48 3baq s ILE 25 Cb -0.12 -2.68 0.02 0.00 0.01 0.00 0.00 42.46 39.70 3baq s ILE 25 CO 0.02 -0.40 1.08 0.00 0.00 0.00 0.00 174.94 175.64 3baq s ALA 26 N 1.04 2.49 0.44 9.38 0.00 -0.52 -4.83 121.76 129.74 3baq s ALA 26 Ca 0.03 0.25 0.19 0.00 0.00 0.00 0.00 51.96 52.43 3baq s ALA 26 Cb -0.20 -3.24 1.13 0.00 0.00 0.00 0.00 23.12 20.81 3baq s ALA 26 CO -0.06 -1.41 1.88 -1.35 0.00 0.00 0.00 175.76 174.82 3baq h PRO 27 N -0.67 0.34 -0.05 0.00 0.11 -1.98 0.33 132.00 130.09 3baq h PRO 27 Ca -0.44 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.65 3baq h PRO 27 Cb 1.22 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3baq h PRO 27 CO 0.54 0.23 0.00 -0.40 -0.21 0.00 0.00 178.00 178.16 3baq n ASP 28 N -4.48 0.41 0.00 -2.05 5.75 -1.26 -4.89 116.55 110.03 3baq n ASP 28 Ca 0.18 -1.56 0.00 0.00 -0.01 0.00 0.00 54.79 53.40 3baq n ASP 28 Cb 0.69 -0.03 0.00 0.00 -1.03 0.00 0.00 41.12 40.75 3baq n ASP 28 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3baq n GLY 29 N 0.84 0.89 3.79 6.12 0.00 0.10 -4.95 105.19 111.98 3baq n GLY 29 Ca 0.13 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.80 3baq n GLY 29 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3baq s THR 30 N -2.59 3.84 -0.03 2.61 -4.23 -1.26 -0.53 115.64 113.46 3baq s THR 30 Ca 0.00 1.28 0.06 0.00 -1.18 0.00 0.00 61.69 61.85 3baq s THR 30 Cb 0.00 -3.60 -0.01 0.00 1.34 0.00 0.00 72.50 70.23 3baq s THR 30 CO 0.00 -0.12 -0.20 -0.69 -0.54 0.00 0.00 174.62 173.07 3baq s VAL 31 N -1.84 1.60 0.00 2.29 1.01 -1.26 -1.44 120.40 120.76 3baq s VAL 31 Ca 0.62 -0.85 0.00 0.00 0.00 0.00 0.00 61.98 61.75 3baq s VAL 31 Cb -0.18 -1.35 0.00 0.00 0.00 0.00 0.00 36.38 34.85 3baq s VAL 31 CO 0.23 0.45 0.00 -0.90 0.00 0.00 0.00 175.10 174.88 3baq n ASP 32 N 2.79 0.00 -4.17 3.32 5.75 -0.67 -4.53 116.55 119.03 3baq n ASP 32 Ca -0.16 -0.20 -0.16 0.00 -0.01 0.00 0.00 54.79 54.26 3baq n ASP 32 Cb 0.53 0.00 -0.11 0.00 -1.03 0.00 0.00 41.12 40.51 3baq n ASP 32 CO 0.00 0.00 0.00 -0.83 -0.11 0.00 0.00 177.20 176.26 3baq s GLY 33 N -0.62 0.86 0.04 6.12 0.00 0.06 0.20 107.32 113.97 3baq s GLY 33 Ca 0.00 -1.10 0.00 0.00 0.00 0.00 0.00 44.72 43.62 3baq s GLY 33 CO 0.00 -1.15 -0.04 -1.08 0.00 0.00 0.00 173.10 170.82 3baq s THR 34 N -1.89 0.29 -1.26 0.90 -1.32 -0.50 -4.80 115.64 107.05 3baq s THR 34 Ca 0.02 -1.22 0.25 0.00 -1.21 0.00 0.00 61.69 59.52 3baq s THR 34 Cb -0.06 -0.72 0.04 0.00 -1.51 0.00 0.00 72.50 70.24 3baq s THR 34 CO 0.01 -0.61 1.36 0.54 -2.21 0.00 0.00 174.62 173.72 3baq n ARG 35 N 1.12 0.30 -2.35 7.08 1.74 -1.26 -0.67 116.66 122.62 3baq n ARG 35 Ca -0.21 -0.19 -0.42 0.00 -0.77 0.00 0.00 57.85 56.26 3baq n ARG 35 Cb 0.57 -1.50 -0.02 0.00 -1.02 0.00 0.00 32.46 30.49 3baq n ARG 35 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3baq s ASP 36 N -2.84 6.18 0.21 0.55 2.15 -1.26 -4.87 116.67 116.79 3baq s ASP 36 Ca 0.15 0.58 0.21 0.00 0.43 0.00 0.00 52.55 53.92 3baq s ASP 36 Cb 0.18 -2.54 0.91 0.00 -0.30 0.00 0.00 42.92 41.16 3baq s ASP 36 CO 0.67 -1.61 1.65 0.54 -0.17 0.00 0.00 175.17 176.25 3baq n ARG 37 N 8.40 0.15 0.00 4.34 1.74 -1.26 -2.20 116.66 127.83 3baq n ARG 37 Ca 0.15 0.40 0.15 0.00 -0.77 0.00 0.00 57.85 57.78 3baq n ARG 37 Cb 0.49 -1.80 0.66 0.00 -1.02 0.00 0.00 32.46 30.78 3baq n ARG 37 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 3baq n SER 38 N -2.09 0.77 -4.75 0.55 3.41 -1.26 -4.90 113.62 105.35 3baq n SER 38 Ca 0.02 -1.06 -0.41 0.00 -0.26 0.00 0.00 58.87 57.15 3baq n SER 38 Cb 0.21 -0.01 -0.02 0.00 -0.26 0.00 0.00 64.21 64.12 3baq n SER 38 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 3baq s ASP 39 N -2.16 6.62 0.00 4.04 -1.08 -0.93 -4.91 116.67 118.24 3baq s ASP 39 Ca 0.37 2.72 0.23 0.00 -0.52 0.00 0.00 52.55 55.36 3baq s ASP 39 Cb 0.21 -2.63 1.00 0.00 -1.46 0.00 0.00 42.92 40.04 3baq s ASP 39 CO 0.40 -0.72 1.69 0.00 0.52 0.00 0.00 175.17 177.06 3baq n GLN 40 N 2.06 1.49 -0.44 4.34 1.13 -1.26 -3.88 117.38 120.82 3baq n GLN 40 Ca 0.06 -0.73 0.06 0.00 -1.94 0.00 0.00 57.00 54.44 3baq n GLN 40 Cb 0.40 -1.40 0.21 0.00 0.11 0.00 0.00 30.24 29.55 3baq n GLN 40 CO 0.00 0.00 0.00 0.72 -1.44 0.00 0.00 177.06 176.34 3baq n HIS 41 N -0.07 0.60 0.29 1.08 8.25 -1.26 -4.41 115.22 119.70 3baq n HIS 41 Ca 0.17 -1.15 0.03 0.00 -0.26 0.00 0.00 57.72 56.51 3baq n HIS 41 Cb 0.26 -0.30 0.02 0.00 1.12 0.00 0.00 29.99 31.08 3baq n HIS 41 CO 0.00 0.00 0.00 0.44 0.64 0.00 0.00 176.34 177.42 3baq n ILE 42 N -0.99 0.00 -2.79 1.59 -5.35 -1.25 -1.92 119.36 108.64 3baq n ILE 42 Ca 0.22 -0.47 -0.42 0.00 -0.27 0.00 0.00 62.75 61.81 3baq n ILE 42 Cb 0.83 1.12 -0.03 0.00 -1.74 0.00 0.00 39.64 39.81 3baq n ILE 42 CO 0.00 0.00 0.00 -1.10 -1.76 0.00 0.00 176.55 173.69 3baq s GLN 43 N -0.76 4.00 -0.02 6.28 1.11 -1.26 -4.47 119.66 124.55 3baq s GLN 43 Ca 0.07 0.81 0.07 0.00 0.01 0.00 0.00 55.36 56.32 3baq s GLN 43 Cb 0.05 -3.74 -0.02 0.00 -1.01 0.00 0.00 33.01 28.29 3baq s GLN 43 CO 0.12 -0.81 -0.23 -0.51 0.01 0.00 0.00 175.29 173.86 3baq s LEU 44 N 3.33 2.22 -0.20 2.90 1.43 -0.34 -1.41 118.68 126.61 3baq s LEU 44 Ca 0.39 -0.43 -0.03 0.00 -1.03 0.00 0.00 54.13 53.03 3baq s LEU 44 Cb -0.13 -1.38 -0.01 0.00 0.03 0.00 0.00 46.19 44.70 3baq s LEU 44 CO 0.14 0.32 -0.06 -1.58 0.23 0.00 0.00 176.35 175.40 3baq s GLN 45 N -0.74 3.39 0.16 1.70 2.00 0.18 -0.32 119.66 126.03 3baq s GLN 45 Ca 0.11 -0.63 0.01 0.00 -2.00 0.00 0.00 55.36 52.84 3baq s GLN 45 Cb -0.10 -2.92 -0.04 0.00 0.80 0.00 0.00 33.01 30.75 3baq s GLN 45 CO -0.00 -0.09 0.32 -0.51 -0.50 0.00 0.00 175.29 174.50 3baq s LEU 46 N 1.19 4.30 -0.09 3.68 1.02 -1.26 -1.04 118.68 126.50 3baq s LEU 46 Ca 0.02 0.25 -0.13 0.00 0.02 0.00 0.00 54.13 54.30 3baq s LEU 46 Cb -0.14 -3.00 0.03 0.00 0.02 0.00 0.00 46.19 43.09 3baq s LEU 46 CO -0.02 0.03 0.32 -0.94 0.02 0.00 0.00 176.35 175.76 3baq s SER 47 N -3.17 -0.29 -0.17 2.29 1.04 -0.92 -4.78 113.70 107.70 3baq s SER 47 Ca 0.36 0.46 -0.19 0.00 0.48 0.00 0.00 55.95 57.06 3baq s SER 47 Cb -0.11 0.55 -0.03 0.00 0.10 0.00 0.00 66.02 66.52 3baq s SER 47 CO 0.29 -0.23 0.52 0.00 0.98 0.00 0.00 173.24 174.80 3baq s ALA 48 N -0.35 3.52 -0.07 5.32 0.00 -1.26 -1.63 121.76 127.29 3baq s ALA 48 Ca -0.05 -0.31 0.06 0.00 0.00 0.00 0.00 51.96 51.66 3baq s ALA 48 Cb -0.03 -2.79 -0.24 0.00 0.00 0.00 0.00 23.12 20.06 3baq s ALA 48 CO 0.02 -0.32 0.55 -1.91 0.00 0.00 0.00 175.76 174.10 3baq n GLU 49 N 4.48 0.67 -3.93 0.00 4.07 0.20 -4.96 120.64 121.17 3baq n GLU 49 Ca -0.05 0.28 -0.09 0.00 -0.06 0.00 0.00 57.16 57.24 3baq n GLU 49 Cb 0.51 -1.76 -0.05 0.00 -0.06 0.00 0.00 31.44 30.07 3baq n GLU 49 CO 0.00 0.00 0.00 -1.12 -0.06 0.00 0.00 177.13 175.95 3baq s SER 50 N -6.40 -0.09 0.18 4.31 0.01 -1.22 -5.02 113.70 105.47 3baq s SER 50 Ca -0.11 -0.81 -0.32 0.00 1.31 0.00 0.00 55.95 56.03 3baq s SER 50 Cb 0.07 0.54 -0.11 0.00 0.21 0.00 0.00 66.02 66.74 3baq s SER 50 CO 0.81 -1.05 1.72 -0.69 0.41 0.00 0.00 173.24 174.43 3baq s VAL 51 N -3.97 2.26 0.00 3.43 1.01 -1.26 -1.17 120.40 120.70 3baq s VAL 51 Ca 0.18 0.11 0.00 0.00 0.00 0.00 0.00 61.98 62.27 3baq s VAL 51 Cb 0.00 -3.07 0.00 0.00 0.00 0.00 0.00 36.38 33.31 3baq s VAL 51 CO 0.04 0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.76 3baq n GLY 52 N 3.99 1.87 3.38 4.51 0.00 -1.26 -5.01 105.19 112.67 3baq n GLY 52 Ca 0.16 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.84 3baq n GLY 52 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3baq s GLU 53 N -0.01 3.45 0.15 1.61 2.02 -0.32 -0.71 118.70 124.90 3baq s GLU 53 Ca 0.00 -0.63 0.05 0.00 0.02 0.00 0.00 54.97 54.41 3baq s GLU 53 Cb 0.00 -2.82 -0.04 0.00 0.10 0.00 0.00 34.13 31.37 3baq s GLU 53 CO 0.00 0.09 -0.11 0.14 0.02 0.00 0.00 175.26 175.40 3baq s VAL 54 N 0.72 1.22 0.10 2.63 -7.23 0.57 -0.63 120.40 117.78 3baq s VAL 54 Ca -0.04 -2.06 0.04 0.00 -1.81 0.00 0.00 61.98 58.12 3baq s VAL 54 Cb -0.15 -1.84 -0.04 0.00 0.56 0.00 0.00 36.38 34.91 3baq s VAL 54 CO 0.02 -0.72 0.07 -0.31 -0.31 0.00 0.00 175.10 173.85 3baq s TYR 55 N -3.24 3.12 -0.18 2.82 2.02 -0.64 -1.36 117.35 119.89 3baq s TYR 55 Ca 0.17 0.02 -0.00 0.00 -0.37 0.00 0.00 57.07 56.89 3baq s TYR 55 Cb 0.02 -1.57 0.04 0.00 -0.40 0.00 0.00 41.96 40.05 3baq s TYR 55 CO 0.01 0.51 -0.07 0.42 -1.57 0.00 0.00 175.55 174.85 3baq s ILE 56 N -1.46 1.28 -0.02 2.71 1.01 -1.26 -2.18 121.20 121.29 3baq s ILE 56 Ca 0.29 -0.74 0.06 0.00 0.00 0.00 0.00 60.65 60.25 3baq s ILE 56 Cb -0.11 -1.42 -0.01 0.00 0.01 0.00 0.00 42.46 40.92 3baq s ILE 56 CO 0.21 0.15 -0.19 -0.75 0.00 0.00 0.00 174.94 174.36 3baq s LYS 57 N 1.56 1.53 0.09 2.79 2.20 -0.20 -0.35 119.74 127.36 3baq s LYS 57 Ca 0.00 -0.67 -0.31 0.00 -0.36 0.00 0.00 55.97 54.64 3baq s LYS 57 Cb -0.15 -1.47 -0.08 0.00 -1.51 0.00 0.00 37.83 34.62 3baq s LYS 57 CO -0.08 0.39 1.42 0.45 -0.36 0.00 0.00 175.35 177.18 3baq s SER 58 N -0.42 6.80 0.18 1.43 0.15 0.19 0.52 113.70 122.56 3baq s SER 58 Ca 0.07 2.32 0.08 0.00 0.70 0.00 0.00 55.95 59.11 3baq s SER 58 Cb -0.07 -2.58 0.03 0.00 -1.71 0.00 0.00 66.02 61.69 3baq s SER 58 CO -0.01 -0.70 1.42 0.71 1.20 0.00 0.00 173.24 175.87 3baq h THR 59 N 4.41 1.58 -0.27 6.45 1.35 -1.58 -0.07 112.91 124.79 3baq h THR 59 Ca -0.41 -2.82 -0.16 0.00 -0.55 0.00 0.00 66.41 62.47 3baq h THR 59 Cb 1.20 2.53 -0.01 0.00 -1.73 0.00 0.00 68.15 70.15 3baq h THR 59 CO 0.88 0.81 -0.47 -0.08 -0.25 0.00 0.00 175.52 176.41 3baq h GLU 60 N 0.01 0.70 0.00 4.72 4.57 -1.79 -3.37 114.58 119.43 3baq h GLU 60 Ca -0.01 -0.40 0.00 0.00 -1.18 0.00 0.00 59.36 57.77 3baq h GLU 60 Cb 1.48 0.03 0.00 0.00 -0.16 0.00 0.00 28.75 30.10 3baq h GLU 60 CO 0.11 1.02 -0.18 0.25 -1.18 0.00 0.00 179.01 179.03 3baq n THR 61 N -4.01 0.00 -0.79 0.32 -2.24 -1.24 -5.01 114.28 101.32 3baq n THR 61 Ca -0.03 -0.42 0.00 0.00 -2.27 0.00 0.00 64.05 61.34 3baq n THR 61 Cb 0.57 0.94 0.00 0.00 -2.10 0.00 0.00 70.33 69.74 3baq n THR 61 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3baq n GLY 62 N 1.18 1.22 3.77 3.38 0.00 -0.04 -5.01 105.19 109.70 3baq n GLY 62 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 3baq n GLY 62 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3baq s GLN 63 N -0.08 3.95 -0.12 1.61 -0.21 -1.25 -4.71 119.66 118.84 3baq s GLN 63 Ca 0.00 1.73 -0.08 0.00 0.02 0.00 0.00 55.36 57.03 3baq s GLN 63 Cb 0.00 -2.53 -0.04 0.00 1.00 0.00 0.00 33.01 31.44 3baq s GLN 63 CO 0.00 -0.38 0.17 0.71 -2.12 0.00 0.00 175.29 173.67 3baq s TYR 64 N -1.53 3.58 0.34 0.91 1.51 0.40 -0.64 117.35 121.92 3baq s TYR 64 Ca 0.60 0.55 -0.28 0.00 -1.01 0.00 0.00 57.07 56.93 3baq s TYR 64 Cb -0.28 -2.01 -0.10 0.00 -0.11 0.00 0.00 41.96 39.46 3baq s TYR 64 CO 0.34 0.66 1.26 -1.17 -1.11 0.00 0.00 175.55 175.53 3baq s LEU 65 N -0.80 4.41 0.06 -1.29 2.96 0.53 -0.31 118.68 124.23 3baq s LEU 65 Ca 0.15 2.59 -0.15 0.00 -0.22 0.00 0.00 54.13 56.49 3baq s LEU 65 Cb -0.12 -3.70 0.03 0.00 0.50 0.00 0.00 46.19 42.89 3baq s LEU 65 CO 0.04 -0.51 0.35 0.00 -1.32 0.00 0.00 176.35 174.92 3baq s ALA 66 N -1.18 -0.82 -0.15 5.97 0.00 -0.28 -4.37 121.76 120.93 3baq s ALA 66 Ca 0.50 0.08 0.02 0.00 0.00 0.00 0.00 51.96 52.55 3baq s ALA 66 Cb -0.37 0.40 0.01 0.00 0.00 0.00 0.00 23.12 23.15 3baq s ALA 66 CO 0.49 -0.47 -0.20 1.41 0.00 0.00 0.00 175.76 176.99 3baq s MET 67 N -2.80 3.07 1.01 0.00 1.75 -0.52 -0.85 119.30 120.95 3baq s MET 67 Ca -0.03 -0.82 -0.17 0.00 -1.25 0.00 0.00 55.69 53.42 3baq s MET 67 Cb -0.00 -2.51 0.22 0.00 2.84 0.00 0.00 34.83 35.37 3baq s MET 67 CO -0.05 -0.05 1.30 0.16 -0.65 0.00 0.00 175.02 175.74 3baq s ASP 68 N 0.91 2.72 0.64 1.11 1.47 0.50 -4.78 116.67 119.24 3baq s ASP 68 Ca -0.04 0.29 0.43 0.00 1.18 0.00 0.00 52.55 54.40 3baq s ASP 68 Cb -0.15 -0.34 2.31 0.00 -0.34 0.00 0.00 42.92 44.41 3baq s ASP 68 CO -0.03 -2.98 2.30 0.00 0.68 0.00 0.00 175.17 175.14 3baq h THR 69 N -1.81 0.00 -0.37 2.11 1.03 -2.00 -0.16 112.91 111.70 3baq h THR 69 Ca -0.44 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 65.96 3baq h THR 69 Cb 1.24 0.94 0.00 0.00 -1.07 0.00 0.00 68.15 69.26 3baq h THR 69 CO 0.36 0.00 0.00 0.47 -0.01 0.00 0.00 175.52 176.34 3baq n ASP 70 N -3.01 4.33 0.00 0.00 8.00 -1.26 -4.96 116.55 119.65 3baq n ASP 70 Ca -0.03 -2.87 0.00 0.00 0.71 0.00 0.00 54.79 52.60 3baq n ASP 70 Cb 0.08 -0.56 0.00 0.00 -0.02 0.00 0.00 41.12 40.62 3baq n ASP 70 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3baq n GLY 71 N -0.02 0.61 3.77 0.44 0.00 -0.07 -4.63 105.19 105.29 3baq n GLY 71 Ca 0.22 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.87 3baq n GLY 71 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3baq s LEU 72 N 0.00 4.33 0.31 0.99 1.43 -1.26 -0.37 118.68 124.12 3baq s LEU 72 Ca 0.00 0.73 -0.28 0.00 -1.03 0.00 0.00 54.13 53.55 3baq s LEU 72 Cb 0.00 -2.51 -0.09 0.00 0.03 0.00 0.00 46.19 43.61 3baq s LEU 72 CO 0.00 0.16 1.08 -0.76 0.23 0.00 0.00 176.35 177.06 3baq s LEU 73 N -0.05 4.45 0.17 1.79 1.43 -1.26 -0.37 118.68 124.84 3baq s LEU 73 Ca 0.21 2.20 -0.12 0.00 -1.03 0.00 0.00 54.13 55.39 3baq s LEU 73 Cb -0.15 -3.77 0.01 0.00 0.03 0.00 0.00 46.19 42.31 3baq s LEU 73 CO 0.09 -0.22 0.36 -0.72 0.23 0.00 0.00 176.35 176.09 3baq s TYR 74 N -1.29 0.17 -0.21 0.29 1.13 -0.03 -4.47 117.35 112.94 3baq s TYR 74 Ca 0.48 -0.53 -0.15 0.00 -1.41 0.00 0.00 57.07 55.45 3baq s TYR 74 Cb -0.29 0.11 -0.04 0.00 -1.10 0.00 0.00 41.96 40.64 3baq s TYR 74 CO 0.37 -0.77 0.36 0.20 -2.51 0.00 0.00 175.55 173.20 3baq s GLY 75 N -2.92 2.05 -0.12 5.49 0.00 0.31 -1.12 107.32 111.01 3baq s GLY 75 Ca 0.13 -0.61 -0.04 0.00 0.00 0.00 0.00 44.72 44.20 3baq s GLY 75 CO -0.02 0.78 0.03 -0.45 0.00 0.00 0.00 173.10 173.43 3baq s SER 76 N 1.11 5.46 0.39 1.64 0.15 0.58 -4.75 113.70 118.28 3baq s SER 76 Ca 0.17 0.16 0.20 0.00 0.70 0.00 0.00 55.95 57.18 3baq s SER 76 Cb -0.15 -1.71 0.71 0.00 -1.71 0.00 0.00 66.02 63.17 3baq s SER 76 CO 0.08 0.32 1.74 1.56 1.20 0.00 0.00 173.24 178.13 3baq h GLN 77 N 5.63 0.00 -5.26 5.44 1.08 -1.91 0.12 115.11 120.20 3baq h GLN 77 Ca -0.46 0.00 -0.38 0.00 -1.45 0.00 0.00 58.65 56.35 3baq h GLN 77 Cb 1.19 0.00 -0.18 0.00 -0.05 0.00 0.00 27.48 28.44 3baq h GLN 77 CO 0.59 0.32 -0.75 0.95 -0.95 0.00 0.00 178.83 179.00 3baq s THR 78 N -3.56 1.20 0.14 -0.54 -4.23 -1.26 -4.82 115.64 102.56 3baq s THR 78 Ca 0.01 -1.68 -0.30 0.00 -1.18 0.00 0.00 61.69 58.54 3baq s THR 78 Cb 0.10 -1.46 -0.07 0.00 1.34 0.00 0.00 72.50 72.41 3baq s THR 78 CO 0.67 -0.46 1.07 -2.16 -0.54 0.00 0.00 174.62 173.20 3baq s PRO 79 N -2.69 4.60 0.17 3.99 0.04 -1.26 -4.88 135.00 134.98 3baq s PRO 79 Ca 0.07 1.64 0.02 0.00 0.04 0.00 0.00 61.00 62.77 3baq s PRO 79 Cb -0.04 -3.32 -0.01 0.00 0.04 0.00 0.00 34.50 31.17 3baq s PRO 79 CO 0.02 0.07 0.19 0.27 0.04 0.00 0.00 177.00 177.58 3baq n ASN 80 N 2.73 -0.50 0.31 6.66 0.23 -1.26 -5.03 115.26 118.40 3baq n ASN 80 Ca 0.03 -2.01 0.18 0.00 -0.53 0.00 0.00 54.58 52.25 3baq n ASN 80 Cb 0.47 1.03 1.02 0.00 -2.08 0.00 0.00 39.78 40.22 3baq n ASN 80 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 3baq h GLU 81 N 0.00 0.00 -0.00 -3.83 5.08 -1.99 -1.73 114.58 112.10 3baq h GLU 81 Ca -0.12 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.24 3baq h GLU 81 Cb 0.59 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.84 3baq h GLU 81 CO 0.17 0.00 -0.11 0.39 -1.00 0.00 0.00 179.01 178.47 3baq n GLU 82 N -3.58 0.50 0.00 2.33 1.02 -1.26 -3.61 120.64 116.04 3baq n GLU 82 Ca -0.03 -0.14 0.12 0.00 -0.02 0.00 0.00 57.16 57.09 3baq n GLU 82 Cb 0.09 -1.50 0.17 0.00 -0.02 0.00 0.00 31.44 30.18 3baq n GLU 82 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3baq s LEU 84 N -2.64 4.34 0.05 0.00 1.43 -1.24 -4.47 118.68 116.16 3baq s LEU 84 Ca 0.18 1.03 0.06 0.00 -1.03 0.00 0.00 54.13 54.38 3baq s LEU 84 Cb 0.18 -2.87 -0.02 0.00 0.03 0.00 0.00 46.19 43.51 3baq s LEU 84 CO 0.61 0.02 -0.17 -0.36 0.23 0.00 0.00 176.35 176.68 3baq s PHE 85 N 0.31 1.49 -0.35 0.29 0.08 -0.47 -1.15 117.98 118.18 3baq s PHE 85 Ca 0.30 -0.37 -0.22 0.00 0.12 0.00 0.00 56.93 56.77 3baq s PHE 85 Cb -0.17 -0.88 0.00 0.00 -0.57 0.00 0.00 43.02 41.41 3baq s PHE 85 CO 0.15 0.07 0.71 -0.51 -0.10 0.00 0.00 175.22 175.53 3baq s LEU 86 N -1.21 4.18 -0.27 -0.37 1.43 0.13 -0.32 118.68 122.26 3baq s LEU 86 Ca 0.04 0.29 -0.19 0.00 -1.03 0.00 0.00 54.13 53.25 3baq s LEU 86 Cb -0.08 -2.91 -0.02 0.00 0.03 0.00 0.00 46.19 43.20 3baq s LEU 86 CO 0.02 -0.64 0.54 -0.70 0.23 0.00 0.00 176.35 175.80 3baq s GLU 87 N 2.88 4.05 0.08 1.70 2.12 0.12 -1.50 118.70 128.14 3baq s GLU 87 Ca 0.28 0.34 0.04 0.00 0.36 0.00 0.00 54.97 55.99 3baq s GLU 87 Cb -0.14 -3.66 -0.03 0.00 0.26 0.00 0.00 34.13 30.56 3baq s GLU 87 CO 0.15 -0.39 -0.10 1.03 -0.54 0.00 0.00 175.26 175.41 3baq s ARG 88 N 2.37 0.77 0.46 4.30 1.81 -0.40 -4.67 118.95 123.59 3baq s ARG 88 Ca 0.22 -1.03 -0.21 0.00 -1.72 0.00 0.00 55.73 52.99 3baq s ARG 88 Cb -0.16 -0.53 -0.09 0.00 -0.45 0.00 0.00 34.95 33.73 3baq s ARG 88 CO 0.09 0.09 1.04 -1.17 -0.68 0.00 0.00 175.30 174.68 3baq s LEU 89 N -2.12 3.94 -0.01 2.53 2.96 -0.13 -0.62 118.68 125.23 3baq s LEU 89 Ca 0.01 1.96 -0.03 0.00 -0.22 0.00 0.00 54.13 55.85 3baq s LEU 89 Cb -0.06 -4.44 0.00 0.00 0.50 0.00 0.00 46.19 42.20 3baq s LEU 89 CO 0.00 -0.68 0.06 -0.70 -1.32 0.00 0.00 176.35 173.72 3baq s GLU 90 N -2.99 0.19 -1.21 1.98 2.56 0.45 -4.82 118.70 114.86 3baq s GLU 90 Ca 0.64 -0.12 -0.07 0.00 0.00 0.00 0.00 54.97 55.42 3baq s GLU 90 Cb -0.18 0.08 0.06 0.00 2.00 0.00 0.00 34.13 36.08 3baq s GLU 90 CO 0.22 -0.03 0.39 0.39 -0.56 0.00 0.00 175.26 175.67 3baq n GLU 91 N 2.51 -3.20 -2.27 4.30 1.02 -1.26 -0.59 120.64 121.14 3baq n GLU 91 Ca -0.16 0.49 -0.15 0.00 -0.02 0.00 0.00 57.16 57.32 3baq n GLU 91 Cb 0.58 -5.18 -0.02 0.00 -0.02 0.00 0.00 31.44 26.81 3baq n GLU 91 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3baq n ASN 92 N -2.19 -4.53 0.00 1.62 4.13 -1.26 -4.58 115.26 108.45 3baq n ASN 92 Ca -0.04 0.16 0.00 0.00 1.68 0.00 0.00 54.58 56.38 3baq n ASN 92 Cb 0.55 -3.86 0.00 0.00 -1.54 0.00 0.00 39.78 34.94 3baq n ASN 92 CO 0.00 0.00 0.00 1.57 0.28 0.00 0.00 177.26 179.11 3baq n HIS 93 N -3.36 -1.52 -2.45 3.10 -0.00 0.09 -5.15 115.22 105.92 3baq n HIS 93 Ca -0.18 0.00 -0.23 0.00 -0.00 0.00 0.00 57.72 57.31 3baq n HIS 93 Cb 0.62 0.35 0.05 0.00 -0.00 0.00 0.00 29.99 31.01 3baq n HIS 93 CO 0.00 0.00 0.00 0.71 -0.00 0.00 0.00 176.34 177.05 3baq s TYR 94 N -1.70 2.88 -0.09 1.57 1.51 0.24 -4.82 117.35 116.95 3baq s TYR 94 Ca 0.00 0.18 -0.01 0.00 -1.01 0.00 0.00 57.07 56.23 3baq s TYR 94 Cb 0.00 -2.94 -0.03 0.00 -0.11 0.00 0.00 41.96 38.88 3baq s TYR 94 CO 0.00 -1.10 -0.02 -0.80 -1.11 0.00 0.00 175.55 172.52 3baq s ASN 95 N -4.46 5.02 0.16 2.29 -0.87 0.33 -0.41 114.94 117.00 3baq s ASN 95 Ca 0.58 0.07 0.08 0.00 -1.57 0.00 0.00 52.86 52.02 3baq s ASN 95 Cb -0.11 -1.41 -0.04 0.00 -0.02 0.00 0.00 41.25 39.67 3baq s ASN 95 CO 0.41 0.35 -0.17 0.42 -2.57 0.00 0.00 177.10 175.55 3baq s THR 96 N -0.74 1.71 -0.20 1.60 -4.23 0.20 -1.11 115.64 112.88 3baq s THR 96 Ca 0.11 -1.93 -0.01 0.00 -1.18 0.00 0.00 61.69 58.68 3baq s THR 96 Cb -0.11 -1.82 0.06 0.00 1.34 0.00 0.00 72.50 71.97 3baq s THR 96 CO 0.02 -0.38 -0.00 -0.31 -0.54 0.00 0.00 174.62 173.41 3baq s TYR 97 N -2.21 1.53 -0.16 3.99 2.02 -1.26 -1.27 117.35 119.98 3baq s TYR 97 Ca 0.15 -1.14 -0.09 0.00 -0.37 0.00 0.00 57.07 55.62 3baq s TYR 97 Cb -0.05 -1.23 -0.05 0.00 -0.40 0.00 0.00 41.96 40.24 3baq s TYR 97 CO 0.06 -0.65 0.14 0.42 -1.57 0.00 0.00 175.55 173.95 3baq s ILE 98 N 1.69 5.44 0.02 2.71 1.01 -0.56 -1.03 121.20 130.47 3baq s ILE 98 Ca -0.02 0.22 -0.32 0.00 0.00 0.00 0.00 60.65 60.53 3baq s ILE 98 Cb -0.17 -3.45 -0.10 0.00 0.01 0.00 0.00 42.46 38.74 3baq s ILE 98 CO -0.07 0.51 1.90 -0.24 0.00 0.00 0.00 174.94 177.04 3baq n SER 99 N 2.88 3.87 -0.09 3.58 2.88 -0.14 0.22 113.62 126.81 3baq n SER 99 Ca -0.17 0.95 -0.10 0.00 -1.33 0.00 0.00 58.87 58.21 3baq n SER 99 Cb 0.53 -1.47 -0.03 0.00 -0.75 0.00 0.00 64.21 62.49 3baq n SER 99 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 3baq h LYS 100 N 9.58 0.44 -0.87 -1.46 3.64 -1.45 -0.09 116.57 126.35 3baq h LYS 100 Ca -0.49 -0.09 0.15 0.00 -1.27 0.00 0.00 60.65 58.95 3baq h LYS 100 Cb 1.25 -0.06 -0.07 0.00 -0.41 0.00 0.00 32.23 32.94 3baq h LYS 100 CO 0.94 0.49 0.56 -0.22 -2.27 0.00 0.00 179.45 178.96 3baq h LYS 101 N 0.29 0.62 -0.29 1.90 1.63 -1.77 -2.39 116.57 116.57 3baq h LYS 101 Ca 0.09 -0.04 -0.17 0.00 -0.85 0.00 0.00 60.65 59.68 3baq h LYS 101 Cb 0.24 -0.14 -0.11 0.00 -0.60 0.00 0.00 32.23 31.62 3baq h LYS 101 CO -0.00 0.41 -0.26 0.72 -3.45 0.00 0.00 179.45 176.87 3baq n HIS 102 N -4.55 0.94 0.07 1.91 8.25 -1.07 -4.77 115.22 116.00 3baq n HIS 102 Ca 0.17 -1.67 0.04 0.00 -0.26 0.00 0.00 57.72 56.00 3baq n HIS 102 Cb 0.48 -0.43 0.45 0.00 1.12 0.00 0.00 29.99 31.62 3baq n HIS 102 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3baq h ALA 103 N 1.12 1.71 0.00 -1.41 0.00 -0.47 -0.89 119.26 119.33 3baq h ALA 103 Ca 0.18 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 3baq h ALA 103 Cb 1.42 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 19.09 3baq h ALA 103 CO 0.33 0.24 -0.05 1.05 0.00 0.00 0.00 179.25 180.82 3baq h GLU 104 N 0.39 0.00 -0.46 0.00 9.09 -1.86 -1.51 114.58 120.24 3baq h GLU 104 Ca 0.10 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.51 3baq h GLU 104 Cb 0.04 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.14 3baq h GLU 104 CO -0.02 0.05 0.00 1.63 0.05 0.00 0.00 179.01 180.72 3baq n LYS 105 N -3.29 2.45 -3.75 1.06 5.02 -0.35 -4.97 118.16 114.33 3baq n LYS 105 Ca -0.01 -2.22 -0.26 0.00 -2.02 0.00 0.00 58.31 53.80 3baq n LYS 105 Cb 0.21 -1.51 0.02 0.00 -0.02 0.00 0.00 35.03 33.74 3baq n LYS 105 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3baq n ASN 106 N 1.38 -2.71 -4.65 4.39 4.13 -0.57 -4.94 115.26 112.29 3baq n ASN 106 Ca 0.20 -0.94 -0.39 0.00 1.68 0.00 0.00 54.58 55.13 3baq n ASN 106 Cb 0.57 -3.56 -0.08 0.00 -1.54 0.00 0.00 39.78 35.17 3baq n ASN 106 CO 0.00 0.00 0.00 0.26 0.28 0.00 0.00 177.26 177.80 3baq s TRP 107 N -3.67 3.33 0.31 3.10 0.52 -1.24 -4.51 118.94 116.78 3baq s TRP 107 Ca 0.20 0.57 0.09 0.00 0.02 0.00 0.00 56.10 56.97 3baq s TRP 107 Cb -0.07 -2.56 -0.04 0.00 -1.15 0.00 0.00 33.47 29.65 3baq s TRP 107 CO 0.85 -0.10 0.09 -0.06 0.02 0.00 0.00 176.95 177.75 3baq s PHE 108 N 1.63 2.73 0.06 -1.98 0.40 -1.26 -0.96 117.98 118.59 3baq s PHE 108 Ca 0.18 -0.30 -0.30 0.00 -0.60 0.00 0.00 56.93 55.91 3baq s PHE 108 Cb -0.15 -1.46 -0.05 0.00 0.51 0.00 0.00 43.02 41.87 3baq s PHE 108 CO 0.09 0.45 1.03 0.08 0.70 0.00 0.00 175.22 177.57 3baq s VAL 109 N -2.37 4.52 -0.07 -0.44 1.01 -0.20 -4.65 120.40 118.20 3baq s VAL 109 Ca 0.35 1.91 -0.23 0.00 0.00 0.00 0.00 61.98 64.01 3baq s VAL 109 Cb -0.04 -4.22 0.05 0.00 0.00 0.00 0.00 36.38 32.17 3baq s VAL 109 CO 0.22 0.20 0.53 -0.83 0.00 0.00 0.00 175.10 175.22 3baq s GLY 110 N 0.65 -0.41 -0.06 4.51 0.00 -1.26 -4.39 107.32 106.36 3baq s GLY 110 Ca 0.52 1.04 0.06 0.00 0.00 0.00 0.00 44.72 46.34 3baq s GLY 110 CO 0.29 0.76 -0.24 1.08 0.00 0.00 0.00 173.10 174.99 3baq s LEU 111 N -0.93 2.06 0.70 0.66 1.43 -0.52 -0.62 118.68 121.46 3baq s LEU 111 Ca -0.10 -0.51 -0.11 0.00 -1.03 0.00 0.00 54.13 52.38 3baq s LEU 111 Cb -0.03 -1.36 0.01 0.00 0.03 0.00 0.00 46.19 44.85 3baq s LEU 111 CO 0.06 0.22 1.09 -0.54 0.23 0.00 0.00 176.35 177.41 3baq s LYS 112 N -0.06 2.87 0.58 1.70 1.02 0.18 -4.40 119.74 121.62 3baq s LYS 112 Ca -0.06 0.54 0.27 0.00 0.02 0.00 0.00 55.97 56.74 3baq s LYS 112 Cb -0.14 -2.02 1.59 0.00 -0.52 0.00 0.00 37.83 36.74 3baq s LYS 112 CO 0.05 -1.04 2.08 0.87 -0.92 0.00 0.00 175.35 176.38 3baq h LYS 113 N -0.66 0.00 -0.12 1.68 1.57 -1.88 0.60 116.57 117.76 3baq h LYS 113 Ca -0.45 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 3baq h LYS 113 Cb 1.25 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.56 3baq h LYS 113 CO 0.63 0.00 0.00 0.27 -0.57 0.00 0.00 179.45 179.78 3baq n ASN 114 N -3.92 1.19 0.00 0.86 0.23 -1.26 -4.64 115.26 107.72 3baq n ASN 114 Ca 0.03 -1.62 0.00 0.00 -0.53 0.00 0.00 54.58 52.45 3baq n ASN 114 Cb 0.36 -0.07 0.00 0.00 -2.08 0.00 0.00 39.78 37.99 3baq n ASN 114 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3baq n GLY 115 N 1.03 0.83 3.88 4.83 0.00 0.20 -5.00 105.19 110.96 3baq n GLY 115 Ca 0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 3baq n GLY 115 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3baq s SER 116 N -3.01 6.61 0.57 1.61 1.04 -1.26 -0.76 113.70 118.51 3baq s SER 116 Ca 0.00 0.88 -0.18 0.00 0.48 0.00 0.00 55.95 57.14 3baq s SER 116 Cb 0.00 -2.21 -0.05 0.00 0.10 0.00 0.00 66.02 63.86 3baq s SER 116 CO 0.00 -0.05 1.09 0.00 0.98 0.00 0.00 173.24 175.26 3baq s LYS 118 N -3.65 3.95 0.27 0.00 1.02 0.20 -4.80 119.74 116.74 3baq s LYS 118 Ca 0.68 0.46 -0.29 0.00 0.02 0.00 0.00 55.97 56.84 3baq s LYS 118 Cb -0.20 -2.91 -0.09 0.00 -0.52 0.00 0.00 37.83 34.11 3baq s LYS 118 CO 0.31 0.47 0.97 0.50 -0.92 0.00 0.00 175.35 176.68 3baq s ARG 119 N -2.03 4.74 0.16 1.68 3.52 -1.26 -4.61 118.95 121.16 3baq s ARG 119 Ca 0.38 1.50 -0.27 0.00 -0.13 0.00 0.00 55.73 57.22 3baq s ARG 119 Cb -0.15 -3.13 -0.01 0.00 -1.56 0.00 0.00 34.95 30.11 3baq s ARG 119 CO 0.19 0.40 1.45 0.41 -0.81 0.00 0.00 175.30 176.94 3baq n GLY 120 N 1.20 -2.34 0.34 8.12 0.00 0.51 -0.31 105.19 112.70 3baq n GLY 120 Ca -0.01 1.11 0.19 0.00 0.00 0.00 0.00 46.02 47.31 3baq n GLY 120 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3baq h PRO 121 N 0.00 0.00 -0.01 1.61 0.11 -1.87 -1.23 132.00 130.61 3baq h PRO 121 Ca 0.19 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.30 3baq h PRO 121 Cb 0.42 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.53 3baq h PRO 121 CO -0.89 0.00 -0.05 0.54 -0.21 0.00 0.00 178.00 177.38 3baq n ARG 122 N -3.25 1.23 -3.75 1.05 5.12 0.58 -4.87 116.66 112.76 3baq n ARG 122 Ca -0.01 -0.55 -0.21 0.00 -1.93 0.00 0.00 57.85 55.15 3baq n ARG 122 Cb 0.24 -1.49 -0.01 0.00 -1.16 0.00 0.00 32.46 30.04 3baq n ARG 122 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 3baq s THR 123 N -2.15 4.86 -0.17 0.55 -4.23 -0.46 -4.94 115.64 109.09 3baq s THR 123 Ca 0.37 -0.94 -0.35 0.00 -1.18 0.00 0.00 61.69 59.59 3baq s THR 123 Cb 0.21 -3.72 0.14 0.00 1.34 0.00 0.00 72.50 70.47 3baq s THR 123 CO 0.39 -0.29 1.21 -1.38 -0.54 0.00 0.00 174.62 174.01 3baq s HIS 124 N -2.08 -0.12 0.47 3.99 -3.43 -1.26 -4.82 115.29 108.03 3baq s HIS 124 Ca 0.38 0.07 -0.23 0.00 -0.80 0.00 0.00 55.06 54.47 3baq s HIS 124 Cb -0.09 0.52 -0.08 0.00 -1.43 0.00 0.00 32.58 31.49 3baq s HIS 124 CO 0.30 -0.22 1.14 0.66 -2.00 0.00 0.00 174.74 174.63 3baq n TYR 125 N -0.13 1.61 0.00 0.38 4.01 -1.26 -2.75 117.16 119.02 3baq n TYR 125 Ca -0.00 0.50 0.00 0.00 -0.16 0.00 0.00 57.90 58.23 3baq n TYR 125 Cb 0.59 -2.29 0.00 0.00 -0.31 0.00 0.00 39.34 37.33 3baq n TYR 125 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3baq n GLY 126 N 1.01 2.95 3.85 2.72 0.00 -1.26 -5.08 105.19 109.38 3baq n GLY 126 Ca 0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.79 3baq n GLY 126 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3baq s GLN 127 N -0.88 3.96 0.28 1.61 -0.21 -1.11 -4.97 119.66 118.34 3baq s GLN 127 Ca 0.00 0.69 0.15 0.00 0.02 0.00 0.00 55.36 56.22 3baq s GLN 127 Cb 0.00 -2.36 0.19 0.00 1.00 0.00 0.00 33.01 31.84 3baq s GLN 127 CO 0.00 0.03 1.50 0.87 -2.12 0.00 0.00 175.29 175.57 3baq h LYS 128 N 1.78 0.00 -0.28 2.91 1.79 -1.97 -3.28 116.57 117.52 3baq h LYS 128 Ca -0.48 0.00 0.08 0.00 -2.18 0.00 0.00 60.65 58.07 3baq h LYS 128 Cb 1.18 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.82 3baq h LYS 128 CO 0.64 0.53 0.24 0.00 -1.08 0.00 0.00 179.45 179.79 3baq h ALA 129 N 1.47 2.07 -0.01 3.86 0.00 -1.94 -2.29 119.26 122.41 3baq h ALA 129 Ca -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3baq h ALA 129 Cb 1.31 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.12 3baq h ALA 129 CO 0.07 -0.39 -0.11 0.44 0.00 0.00 0.00 179.25 179.27 3baq n ILE 130 N -4.08 0.00 -3.10 0.00 -5.35 -1.24 -1.44 119.36 104.15 3baq n ILE 130 Ca 0.04 -0.24 -0.41 0.00 -0.27 0.00 0.00 62.75 61.86 3baq n ILE 130 Cb 0.40 0.63 -0.06 0.00 -1.74 0.00 0.00 39.64 38.86 3baq n ILE 130 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 3baq s LEU 131 N -2.18 4.12 0.21 7.28 1.43 -0.86 -4.42 118.68 124.26 3baq s LEU 131 Ca 0.32 0.50 0.10 0.00 -1.03 0.00 0.00 54.13 54.02 3baq s LEU 131 Cb 0.20 -2.85 -0.05 0.00 0.03 0.00 0.00 46.19 43.53 3baq s LEU 131 CO 0.40 -0.47 -0.21 -0.36 0.23 0.00 0.00 176.35 175.94 3baq s PHE 132 N 2.62 2.12 -0.10 0.29 0.40 -0.26 -2.56 117.98 120.48 3baq s PHE 132 Ca 0.26 -0.40 0.01 0.00 -0.60 0.00 0.00 56.93 56.20 3baq s PHE 132 Cb -0.15 -1.01 0.02 0.00 0.51 0.00 0.00 43.02 42.39 3baq s PHE 132 CO 0.11 0.50 -0.11 -0.51 0.70 0.00 0.00 175.22 175.91 3baq s LEU 133 N -2.94 1.49 -0.33 -0.37 1.02 0.41 -0.51 118.68 117.45 3baq s LEU 133 Ca 0.22 -0.35 -0.28 0.00 0.02 0.00 0.00 54.13 53.74 3baq s LEU 133 Cb -0.06 -0.93 0.02 0.00 0.02 0.00 0.00 46.19 45.23 3baq s LEU 133 CO 0.10 -0.04 1.03 -2.16 0.02 0.00 0.00 176.35 175.30 3baq s PRO 134 N 1.24 4.00 0.12 1.29 0.04 -1.26 -1.10 135.00 139.34 3baq s PRO 134 Ca -0.03 0.92 0.06 0.00 0.04 0.00 0.00 61.00 61.99 3baq s PRO 134 Cb -0.14 -3.76 -0.04 0.00 0.04 0.00 0.00 34.50 30.61 3baq s PRO 134 CO -0.04 -0.91 -0.01 -0.51 0.04 0.00 0.00 177.00 175.57 3baq s LEU 135 N 3.60 3.37 0.67 -3.56 1.43 0.84 -4.87 118.68 120.15 3baq s LEU 135 Ca 0.43 -0.26 -0.17 0.00 -1.03 0.00 0.00 54.13 53.09 3baq s LEU 135 Cb -0.12 -2.09 -0.00 0.00 0.03 0.00 0.00 46.19 44.01 3baq s LEU 135 CO 0.16 0.15 1.28 -2.84 0.23 0.00 0.00 176.35 175.33 3baq s PRO 136 N -2.47 2.45 0.00 1.29 0.02 -1.26 -0.26 135.00 134.77 3baq s PRO 136 Ca 0.26 2.01 0.30 0.00 0.02 0.00 0.00 61.00 63.59 3baq s PRO 136 Cb -0.11 -1.84 1.49 0.00 0.02 0.00 0.00 34.50 34.06 3baq s PRO 136 CO 0.18 -1.66 1.99 1.33 -0.33 0.00 0.00 177.00 178.51